2-Bromo-1-(3,4-dichlorophenyl)ethanone

Introduction

CAS No. :	2632-10-2	MDL No. :	MFCD00051581
Formula :	C8H5BrCl2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PAKFHEFMTRCFAU-UHFFFAOYSA-N
M.W :	267.93	Pubchem ID :	244751
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.53
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	3.87
Log Po/w (WLOGP) :	3.57
Log Po/w (MLOGP) :	3.37
Log Po/w (SILICOS-IT) :	3.98
Consensus Log Po/w :	3.38

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.18
Solubility :	0.0178 mg/ml ; 0.0000665 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.93
Solubility :	0.0318 mg/ml ; 0.000119 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.84
Solubility :	0.00391 mg/ml ; 0.0000146 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P301+P330+P331-P280-P305+P351+P338-P310-P302+P352-P301+P312-P304+P340	UN#:	3261
Hazard Statements:	H314-H302+H312+H332	Packing Group:	Ⅲ
GHS Pictogram:

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